Authors: Xiangchen Kong (9500542), Chao Liu (43092), Yuyang Fan (8762622), Weicong Xu (11496162), Rui Xiao (260235)

Subject Terms: Biochemistry, Cell Biology, Genetics, Molecular Biology, Neuroscience, Immunology, Developmental Biology, Cancer, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, jet fuel precursors, double bond equivalent, commercial jet fuel, high heating value, high carbon yields, waste kraft lignin, kraft lignin undergoes, 360 ° c, higher molecular weights, kraft lignin dhdo, kraft lignin, molecular weights, high degree, 30 c, results demonstrate, polydispersity index, methanol solvent, lower contents, boiling points

Relation: https://figshare.com/articles/journal_contribution/Production_of_Jet_Fuel_Precursors_from_Waste_Kraft_Lignin_with_a_Complex_Copper_Acid_Catalyst/17306335

Availability: https://doi.org/10.1021/acssuschemeng.1c06830.s001

Authors: Steven M. Rowland (1360263), Donald F. Smith (575200), Gregory T. Blakney (6331823), Yuri E. Corilo (1235646), Christopher L. Hendrickson (1961692), Ryan P. Rodgers (1235655)

Subject Terms: Biophysics, Biochemistry, Genetics, Physiology, Biotechnology, Chemical Sciences not elsewhere classified, square assignment error, molecular formula assignment, mass measurement accuracy, high dynamic range, 150 ppm ), mass spectrometry provides, double bond equivalents, unique elemental compositions, icr mass spectrometer, complex chemical mixtures, online liquid chromatography, 21 tesla ft, liquid chromatography, complex mixtures, unique insight, provides fast, elemental composition, double bonds, transient duration, online coupling, ion type, heteroatom class, compound class, carbon )

Relation: https://figshare.com/articles/journal_contribution/Online_Coupling_of_Liquid_Chromatography_with_Fourier_Transform_Ion_Cyclotron_Resonance_Mass_Spectrometry_at_21_T_Provides_Fast_and_Unique_Insight_into_Crude_Oil_Composition/16777720

Availability: https://doi.org/10.1021/acs.analchem.1c01169.s001

Authors: Gabriely S. Folli (11547738), Lindamara M. Souza (6571046), Bruno Q. Araújo (6289400), Boniek G. Vaz (1302891), Paulo R. Filgueiras (5885399), Wanderson Romão (1666384)

Subject Terms: Genetics, Physiology, Developmental Biology, Inorganic Chemistry, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, principal component analysis, ion cyclotron resonance, double bond equivalent, statistical parameters indicated, greater statistical certainty, 22 ± 0, 21 ± 0, 18 ± 0, 06 ± 0, mass spectra data, 4 ), analyzed, versus dbe plot, showed low variation, resolution mass spectrometry, pca scores plot, icr ms analyses, molecular formula assignments, orbitrap ms (<, esi (±)­ ft, statistical comparison, icr ms, triplicate (<

Relation: https://figshare.com/articles/journal_contribution/Comparing_the_Intermediate_Precision_in_Petroleomics_by_Ultrahigh-Resolution_Mass_Spectrometry/16785801

Availability: https://doi.org/10.1021/acs.energyfuels.1c01728.s001

Authors: Reichenbächer, Manfred^Aff1_1, Popp, Jürgen^{Aff2_1, Aff3_1}

Contributors: Reichenbächer, Manfred^AffID1, Popp, Jürgen^AffID2

Superior Title: Challenges in Molecular Structure Determination. :1-61

Authors: Pretsch, Ernö^Aff1, Bühlmann, Philippe^Aff2, Badertscher, Martin^Aff3

Superior Title: Structure Determination of Organic Compounds : Tables of Spectral Data. :1-43

Authors: Mitchell, Terence N.^Aff2, Costisella, Burkhard^Aff2

Contributors: Mitchell, Terence N.^Aff1, Costisella, Burkhard^Aff1

Superior Title: NMR — From Spectra to Structures : An Experimental Approach. :62-65

Authors: Pretsch, Ernoe^Aff4, Bühlmann, Philippe^Aff5, Affolter, Christian^Aff6

Contributors: Pretsch, Ernoe^Aff1, Bühlmann, Philippe^Aff2, Affolter, Christian^Aff3

Superior Title: Structure Determination of Organic Compounds : Tables of Spectral Data. :5-48

Authors: Duddeck, Helmut^Aff2, Dietrich, Wolfgang^Aff2

Contributors: Duddeck, Helmut^Aff1, Dietrich, Wolfgang^Aff1

Superior Title: Structure Elucidation by Modern NMR : A Workbook. :179-266

Authors: Degen^Aff2

Contributors: Gasteiger, Johann, editor^Aff1

Superior Title: Software Development in Chemistry 4 : Proceedings of the 4th Workshop “Computers in Chemistry” Hochfilzen, Tyrol, November 22–24, 1989. :75-84

Authors: Osterholz, Helena, Turner, Stephnie, Alakangas, Linda, Tullborg, Eva-Lena, Kalinowski, Birgitta, Dittmar, Thorsten, Dopson, Mark

Subject Terms: aquifer, Aromaticity index, modified, BalticSea_Äspö, BalticSea_Kalmar, Double bond equivalent, Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix), FT-ICR-MS, groundwater, HA2780A_1, Hydrogen/Carbon ratio, KA1755A_3, KA2051A01_5, KA2511A_5, KA2862A_1, KA2865A01_1, KA3105A_3, KA3385A_1, KA3510A_2, KA3600F_2, Mass of molecular formulas, Molecular formula, Nitrogen/Carbon ratio, Oxygen/Carbon ratio, Peak intensity, Phosphorus/Carbon ratio, Presence/absence, SA1229A_1, SA1730A_1

Subject Geographic: MEDIAN LATITUDE: 57.398037 * MEDIAN LONGITUDE: 16.685330 * SOUTH-BOUND LATITUDE: 56.918333 * WEST-BOUND LONGITUDE: 16.651667 * NORTH-BOUND LATITUDE: 57.433440 * EAST-BOUND LONGITUDE: 17.051667 * DATE/TIME START: 2018-11-16T00:00:00 * DATE/TIME END: 2019-10-04T00:00:00 * MINIMUM ELEVATION: -507.0 m * MAXIMUM ELEVATION: 0.0 m

File Description: text/tab-separated-values, 814592 data points

Relation: Osterholz, Helena; Turner, Stephanie; Alakangas, Linda J; Tullborg, Eva-Lena; Dittmar, Thorsten; Kalinowski, Birgitta E; Dopson, Mark (2022): Terrigenous dissolved organic matter persists in the energy-limited deep groundwaters of the Fennoscandian Shield. Nature Communications, 13(1), 4837, https://doi.org/10.1038/s41467-022-32457-z; Osterholz, Helena; Turner, Stephnie; Alakangas, Linda; Tullborg, Eva-Lena; Kalinowski, Birgitta; Dittmar, Thorsten; Dopson, Mark (2021): Water chemistry of unfiltered groundwater samples from the Fennoscandian Shield deep terrestrial biosphere in 2018 and 2019. PANGAEA, https://doi.org/10.1594/PANGAEA.939654; https://doi.pangaea.de/10.1594/PANGAEA.939623; https://doi.org/10.1594/PANGAEA.939623

Availability: https://doi.org/10.1594/PANGAEA.939623
https://doi.org/10.1038/s41467-022-32457-z
https://doi.org/10.1594/PANGAEA.939654

Authors: Tanentzap, Andrew

Subject Terms: Aromaticity index, modified, Canada, Classification, Double bond equivalent, Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS), Hydrogen/Carbon ratio, Mass of molecular formulas, Molecular formula, MULT, Multiple investigations, Oxygen/Carbon ratio, Signal strength, Sudbury_Lakes

Subject Geographic: MEDIAN LATITUDE: 46.406615 * MEDIAN LONGITUDE: -81.012650 * SOUTH-BOUND LATITUDE: 46.366030 * WEST-BOUND LONGITUDE: -81.065800 * NORTH-BOUND LATITUDE: 46.447200 * EAST-BOUND LONGITUDE: -80.959500

File Description: text/tab-separated-values, 476421 data points

Relation: https://doi.org/10.1594/PANGAEA.907113; Tanentzap, Andrew; Fitch, Amelia; Orland, Chloe; Emilson, Erik J S; Yakimovich, Kurt M; Osterholz, Helena; Dittmar, Thorsten (2019): Chemical and microbial diversity covary in fresh water to influence ecosystem functioning. Proceedings of the National Academy of Sciences, 116(49), 24689-24695, https://doi.org/10.1073/pnas.1904896116; Tanentzap, Andrew; et al.: Effects of organic matter manipulation on bacterial community diversity and function. European Nucleotide Archive (ENA), insdc:PRJEB18063; https://doi.pangaea.de/10.1594/PANGAEA.907111; https://doi.org/10.1594/PANGAEA.907111

Availability: https://doi.org/10.1594/PANGAEA.907111
https://doi.org/10.1594/PANGAEA.907113
https://doi.org/10.1073/pnas.1904896116

Authors: Jang, Kyoung-Soon, Park, Ki-Tae

Subject Terms: 15 Tesla Fourier transform ion cyclotron resonance mass spectrometer (15T FT-ICR MS), AEROS, Aerosol sampler, Aromaticity index, Charge, Class, DATE/TIME, Double bond equivalent, Error, Hydrogen/Carbon ratio, Intensity, Mass-to-charge ratio, Method comment, Molecular formula, Nitrogen/Carbon ratio, Ny-Ålesund_Air, Ny-Ålesund, Spitsbergen, Oxygen/Carbon ratio, Sulfur/Carbon ratio

Subject Geographic: LATITUDE: 78.925600 * LONGITUDE: 11.937700 * DATE/TIME START: 2015-05-17T00:00:00 * DATE/TIME END: 2015-05-20T00:00:00

File Description: text/tab-separated-values, 22546 data points

Relation: https://doi.org/10.1594/PANGAEA.905595; https://doi.pangaea.de/10.1594/PANGAEA.905594; https://doi.org/10.1594/PANGAEA.905594

Availability: https://doi.org/10.1594/PANGAEA.905594
https://doi.org/10.1594/PANGAEA.905595

Authors: Jang, Kyoung-Soon, Park, Ki-Tae

Subject Terms: 15 Tesla Fourier transform ion cyclotron resonance mass spectrometer (15T FT-ICR MS), AEROS, Aerosol sampler, Aromaticity index, Charge, Class, DATE/TIME, Double bond equivalent, Error, Hydrogen/Carbon ratio, Intensity, Mass-to-charge ratio, Method comment, Molecular formula, Nitrogen/Carbon ratio, Ny-Ålesund_Air, Ny-Ålesund, Spitsbergen, Oxygen/Carbon ratio, Sulfur/Carbon ratio

Subject Geographic: LATITUDE: 78.925600 * LONGITUDE: 11.937700 * DATE/TIME START: 2015-05-14T00:00:00 * DATE/TIME END: 2015-05-17T00:00:00

File Description: text/tab-separated-values, 14266 data points

Relation: https://doi.org/10.1594/PANGAEA.905595; https://doi.pangaea.de/10.1594/PANGAEA.905593; https://doi.org/10.1594/PANGAEA.905593

Availability: https://doi.org/10.1594/PANGAEA.905593
https://doi.org/10.1594/PANGAEA.905595

Authors: Jang, Kyoung-Soon, Park, Ki-Tae

Subject Terms: 15 Tesla Fourier transform ion cyclotron resonance mass spectrometer (15T FT-ICR MS), AEROS, Aerosol sampler, Aromaticity index, Charge, Class, DATE/TIME, Double bond equivalent, Error, Hydrogen/Carbon ratio, Intensity, Mass-to-charge ratio, Method comment, Molecular formula, Nitrogen/Carbon ratio, Ny-Ålesund_Air, Ny-Ålesund, Spitsbergen, Oxygen/Carbon ratio, Sulfur/Carbon ratio

Subject Geographic: LATITUDE: 78.925600 * LONGITUDE: 11.937700 * DATE/TIME START: 2015-05-05T00:00:00 * DATE/TIME END: 2015-05-08T00:00:00

File Description: text/tab-separated-values, 21751 data points

Relation: https://doi.org/10.1594/PANGAEA.905595; https://doi.pangaea.de/10.1594/PANGAEA.905590; https://doi.org/10.1594/PANGAEA.905590

Availability: https://doi.org/10.1594/PANGAEA.905590
https://doi.org/10.1594/PANGAEA.905595

Authors: Jang, Kyoung-Soon, Park, Ki-Tae

Subject Terms: 15 Tesla Fourier transform ion cyclotron resonance mass spectrometer (15T FT-ICR MS), AEROS, Aerosol sampler, Aromaticity index, Charge, Class, DATE/TIME, Double bond equivalent, Error, Hydrogen/Carbon ratio, Intensity, Mass-to-charge ratio, Method comment, Molecular formula, Nitrogen/Carbon ratio, Ny-Ålesund_Air, Ny-Ålesund, Spitsbergen, Oxygen/Carbon ratio, Sulfur/Carbon ratio

Subject Geographic: LATITUDE: 78.925600 * LONGITUDE: 11.937700 * DATE/TIME START: 2015-05-08T00:00:00 * DATE/TIME END: 2015-05-11T00:00:00

File Description: text/tab-separated-values, 20656 data points

Relation: https://doi.org/10.1594/PANGAEA.905595; https://doi.pangaea.de/10.1594/PANGAEA.905591; https://doi.org/10.1594/PANGAEA.905591

Availability: https://doi.org/10.1594/PANGAEA.905591
https://doi.org/10.1594/PANGAEA.905595

Authors: Jang, Kyoung-Soon, Park, Ki-Tae

Subject Terms: 15 Tesla Fourier transform ion cyclotron resonance mass spectrometer (15T FT-ICR MS), AEROS, Aerosol sampler, Aromaticity index, Charge, Class, DATE/TIME, Double bond equivalent, Error, Hydrogen/Carbon ratio, Intensity, Mass-to-charge ratio, Method comment, Molecular formula, Nitrogen/Carbon ratio, Ny-Ålesund_Air, Ny-Ålesund, Spitsbergen, Oxygen/Carbon ratio, Sulfur/Carbon ratio

Subject Geographic: LATITUDE: 78.925600 * LONGITUDE: 11.937700 * DATE/TIME START: 2015-04-29T00:00:00 * DATE/TIME END: 2015-05-02T00:00:00

File Description: text/tab-separated-values, 14250 data points

Relation: https://doi.org/10.1594/PANGAEA.905595; https://doi.pangaea.de/10.1594/PANGAEA.905588; https://doi.org/10.1594/PANGAEA.905588

Availability: https://doi.org/10.1594/PANGAEA.905588
https://doi.org/10.1594/PANGAEA.905595

Authors: Rossel, Pamela E, Dittmar, Thorsten

Superior Title: Alfred Wegener Institute, Helmholtz Centre for Polar and Marine Research, Bremerhaven

Subject Terms: ABYSS, Arctic Ocean, ARK-XXVIII/2, Aromaticity index, Assessment of bacterial life and matter cycling in deep-sea surface sediments, Biological production index, Carboxyl-rich alicyclic formulas, Date/Time of event, deep sea sediment, Degradation index, Depth, bottom/max, sediment/rock, top/min, dissolved organic matter, Double bond equivalent, EGI, Elevation of event, Event label, Fourier-transform ion cyclotron mass spectrometry, Fram Strait, HAUSGARTEN 2013, HG_I, HG_II, HGI, HGIV, HGIX, HGVI, KH, Latitude of event

Subject Geographic: MEDIAN LATITUDE: 79.011596 * MEDIAN LONGITUDE: 2.944263 * SOUTH-BOUND LATITUDE: 78.503830 * WEST-BOUND LONGITUDE: -5.290500 * NORTH-BOUND LATITUDE: 79.763000 * EAST-BOUND LONGITUDE: 7.003500 * DATE/TIME START: 2013-06-26T01:11:00 * DATE/TIME END: 2014-06-25T12:51:00 * MINIMUM DEPTH, sediment/rock: -0.010 m * MAXIMUM DEPTH, sediment/rock: 0.075 m

File Description: text/tab-separated-values, 1804 data points

Relation: Rossel, Pamela E; Bienhold, Christina; Hehemann, Laura; Dittmar, Thorsten; Boetius, Antje (2020): Molecular Composition of Dissolved Organic Matter in Sediment Porewater of the Arctic Deep-Sea Observatory HAUSGARTEN (Fram Strait). Frontiers in Marine Science, 7, 428, https://doi.org/10.3389/fmars.2020.00428; https://doi.pangaea.de/10.1594/PANGAEA.908706; https://doi.org/10.1594/PANGAEA.908706

Availability: https://doi.org/10.1594/PANGAEA.908706
https://doi.org/10.3389/fmars.2020.00428

Authors: Smit, Elize, De Goede, Stefan, Rohwer, Egmont Richard

Subject Terms: Liquid chromatography, Alkylation, Atmospheric ionization, Atmospheric pressure, Electrospray ionization, Fuels, Hydrogen bonds, Hydrophilicity, Liquids, Mass spectrometry, Separation, Electrospray ionization (ESI), High resolution mass spectrometry, Hydrophilic interaction chromatography, Normal phase liquid chromatography, Reversed phase liquid-chromatography, Hydrophilic interaction liquid chromatography (HILIC), Atmospheric pressure chemical ionization (APCI), Time-of-flight mass spectrometry (TOFMS), Double bond equivalents (DBE)

Relation: http://hdl.handle.net/2263/67061; Smit, E., De Goede, S. & Rohwer, E.R. 2018, 'Class separation of the trace polar species present in diesel using hydrophilic interaction chromatography and high resolution mass spectrometry', Energy Fuels , vol. 32, no. 9, pp. 8944-8954.; 0887-0624 (print); 1520-5029 (online)

Availability: https://doi.org/10.1021/acs.energyfuels.8b01089
http://hdl.handle.net/2263/67061

Authors: Meusinger, Reinhard^{Aff1, IDs002160050289x_cor1}

Superior Title: Analytical and Bioanalytical Chemistry. 384(5):1027-1028

Authors: Pracht, Lara E, Tfaily, Malak M, Ardissono, Robert J, Neumann, Rebecca B

Superior Title: University of Washington

Subject Terms: Bangladesh, Carbon, number of atoms, Double bond equivalent, Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS), Hydrogen, Kendrick mass, Kendrick mass effect, Mass, standard error, Mass-to-charge ratio, Molecular formula, MULT, Multiple investigations, Nitrogen, Oxygen, Peak intensity, Phosphorus, Sulfur, Type

Subject Geographic: LATITUDE: 23.800000 * LONGITUDE: 90.300000

File Description: text/tab-separated-values, 1436768 data points

Relation: https://doi.org/10.1594/PANGAEA.876660; Method description (URI: https://store.pangaea.de/Publications/Pracht-etal_2017/FurtherDetails.pdf); https://doi.pangaea.de/10.1594/PANGAEA.876657; https://doi.org/10.1594/PANGAEA.876657

Availability: https://doi.org/10.1594/PANGAEA.876657
https://doi.org/10.1594/PANGAEA.876660